butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride

C19H20ClNO2 — CID 42635338

IUPACbutyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride
SMILESCCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2.Cl
InChIInChI=1S/C19H19NO2.ClH/c1-2-3-11-22-19(21)16-9-6-8-15-13-20-18-10-5-4-7-14(18)12-17(15)16;/h4-10,13H,2-3,11-12H2,1H3;1H
InChIKeyGVMNJPGDNRZRMA-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.72
Rot. Bonds4

About butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride

butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride (PubChem CID 42635338) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride.

Molecular Properties

Compound Namebutyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride
PubChem CID42635338
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Namebutyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride
SMILESCCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2.Cl
InChIInChI=1S/C19H19NO2.ClH/c1-2-3-11-22-19(21)16-9-6-8-15-13-20-18-10-5-4-7-14(18)12-17(15)16;/h4-10,13H,2-3,11-12H2,1H3;1H
InChIKeyGVMNJPGDNRZRMA-UHFFFAOYSA-N
XLogP4.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride?
The IUPAC name of butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride (CID 42635338) is butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride.
What is the SMILES notation for butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride?
The canonical SMILES for butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride is CCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2.Cl.
What is the InChIKey of butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride?
The InChIKey is GVMNJPGDNRZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2.ClH/c1-2-3-11-22-19(21)16-9-6-8-15-13-20-18-10-5-4-7-14(18)12-17(15)16;/h4-10,13H,2-3,11-12H2,1H3;1H.
What are the key properties of butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride?
butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride has a molecular weight of 329.83 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 11H-benzo[c][1]benzazepine-10-carboxylate;hydrochloride is sourced from PubChem (CID 42635338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).